这里使用conda安装依赖环境 ,所需要 rdkit、numpy、scipy、mpi4py这四个包。下面的命令是conda创立了一个gypsum_dl_env环境 (名字可以任取) conda create -c conda-forge --name gypsum_dl_env rdkit numpy scipy mpi4py -y conda activate gypsum_dl_env Note:rdkit在写此文章时最高只到python3.7 ,Gypsum...
Gypsum-DL: an open-source program for preparing small-molecule libraries for structure-based virtual screeningSmall-molecule libraries, Virtual screening, Chemical biology, Computer-aided drug discovery, Computational biology, 3D structure generation